ChemSpider 2D Image | 2,6-Dichloro-3-hydroxy-4-methoxybenzaldehyde | C8H6Cl2O3

2,6-Dichloro-3-hydroxy-4-methoxybenzaldehyde

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID1064944

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

160431-96-9 [RN]
2,6-Dichlor-3-hydroxy-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
2,6-Dichloro-3-hydroxy-4-methoxybenzaldehyde [ACD/IUPAC Name]
2,6-Dichloro-3-hydroxy-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,6-dichloro-3-hydroxy-4-methoxy- [ACD/Index Name]
2 6-DICHLORO-3-HYDROXY-4-METHOXYBENZALD
2,6-Dichloroisovanillin
Benzaldehyde,2,6-dichloro-3-hydroxy-4-methoxy-
MFCD04039898

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

569380_ALDRICH [DBID]
ZINC01081551 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 318.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 146.6±26.5 °C
Index of Refraction: 1.614
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.87
ACD/KOC (pH 5.5): 995.19
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 52.28
ACD/KOC (pH 7.4): 477.86
Polar Surface Area: 47 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 147.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  338.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-011  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -8.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8098
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7464
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2378
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 11.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.0289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2601 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.3
      Log Koc:  2.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.705 (BCF = 5.068)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.288E+005  hours   (1.787E+004 days)
    Half-Life from Model Lake : 4.678E+006  hours   (1.949E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.017           12.7         1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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